2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate

C16H28N2O5 — CID 71561591

IUPAC2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)CC(C(=O)OC)N2C1
InChIInChI=1S/C16H28N2O5/c1-6-22-12-7-11-8-17(15(20)23-16(2,3)4)10-13(14(19)21-5)18(11)9-12/h11-13H,6-10H2,1-5H3/t11-,12-,13?/m1/s1
InChIKeyBEBUTIFKUOUYRS-ZNRZSNADSA-N
MW328.41 g/mol
LogP1.26
Rot. Bonds3

About 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate (PubChem CID 71561591) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate
PubChem CID71561591
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)CC(C(=O)OC)N2C1
InChIInChI=1S/C16H28N2O5/c1-6-22-12-7-11-8-17(15(20)23-16(2,3)4)10-13(14(19)21-5)18(11)9-12/h11-13H,6-10H2,1-5H3/t11-,12-,13?/m1/s1
InChIKeyBEBUTIFKUOUYRS-ZNRZSNADSA-N
XLogP1.26
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate with MolForge

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Related Compounds

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1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
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1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
tert-butyl (4R,7S,8aS)-4-benzhydryl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 86589648
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1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
8-O-tert-butyl 9-O-methyl (2R,4R,6R,9R)-1,8-diazatricyclo[4.4.0.02,4]decane-8,9-dicarboxylate
CID 171934937
tert-butyl (3aS,6aR)-5-[(2S,5R)-2-methoxycarbonyl-5-methylpyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 176904750
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate (CID 71561591) is 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate is CCO[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)CC(C(=O)OC)N2C1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate?
The InChIKey is BEBUTIFKUOUYRS-ZNRZSNADSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-22-12-7-11-8-17(15(20)23-16(2,3)4)10-13(14(19)21-5)18(11)9-12/h11-13H,6-10H2,1-5H3/t11-,12-,13?/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate is sourced from PubChem (CID 71561591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).